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{
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"results": [
{
"id": "mp-777773",
"created_at": "2022-09-04T14:40:52.054923Z",
"structure_string": "La4 Ta8 N4 O20\n1.0\n5.533398 0.000000 0.000000\n0.000000 7.734707 0.000000\n0.000000 0.010380 11.311704\nLa Ta N O\n4 8 4 20\ndirect\n0.796250 0.744336 0.035605 La\n0.295749 0.257462 0.455847 La\n0.203750 0.744336 0.535605 La\n0.704251 0.257462 0.955847 La\n0.292125 0.002640 0.142386 Ta\n0.289225 0.493670 0.148897 Ta\n0.784297 0.004874 0.357783 Ta\n0.795008 0.499136 0.354963 Ta\n0.707875 0.002640 0.642386 Ta\n0.710775 0.493670 0.648897 Ta\n0.204992 0.499136 0.854963 Ta\n0.215703 0.004874 0.857783 Ta\n0.122086 0.446372 0.290977 N\n0.701368 0.248063 0.355849 N\n0.877914 0.446372 0.790977 N\n0.298632 0.248063 0.855849 N\n0.024048 0.033757 0.024325 O\n0.025076 0.466917 0.026315 O\n0.399251 0.247223 0.122557 O\n0.205303 0.752505 0.142380 O\n0.619648 0.559182 0.209793 O\n0.615752 0.941419 0.211327 O\n0.119721 0.051334 0.286728 O\n0.899286 0.751479 0.379781 O\n0.516500 0.536881 0.476497 O\n0.518900 0.962750 0.477993 O\n0.975952 0.033757 0.524325 O\n0.974924 0.466917 0.526315 O\n0.600749 0.247223 0.622557 O\n0.794697 0.752505 0.642380 O\n0.380352 0.559182 0.709793 O\n0.384248 0.941419 0.711327 O\n0.880279 0.051334 0.786728 O\n0.100714 0.751479 0.879781 O\n0.483500 0.536881 0.976497 O\n0.481100 0.962750 0.977993 O\n",
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"elements": [
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],
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"density": 8.160557713775871,
"density_atomic": 0.07435988219616924,
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"formula_full": "La4 Ta8 N4 O20",
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"updated_at": "2021-11-28T01:35:21.358000Z",
"spacegroup": 7
},
{
"id": "mp-1222064",
"created_at": "2022-09-04T14:40:52.057265Z",
"structure_string": "Mn8 Nb4 O18\n1.0\n2.699853 5.054707 0.000000\n-2.699853 5.054707 0.000000\n0.000000 0.638958 13.405619\nMn Nb O\n8 4 18\ndirect\n0.994716 0.996439 0.498951 Mn\n0.996439 0.994716 0.998951 Mn\n0.951852 0.962031 0.738302 Mn\n0.625858 0.611844 0.404580 Mn\n0.293258 0.292423 0.074036 Mn\n0.962031 0.951852 0.238302 Mn\n0.611844 0.625858 0.904580 Mn\n0.292423 0.293258 0.574036 Mn\n0.674092 0.662106 0.162256 Nb\n0.322864 0.341618 0.840343 Nb\n0.662106 0.674092 0.662256 Nb\n0.341618 0.322864 0.340343 Nb\n0.720014 0.970984 0.603819 O\n0.402939 0.652619 0.257633 O\n0.055705 0.322692 0.922790 O\n0.747392 0.174936 0.368795 O\n0.442225 0.822054 0.047322 O\n0.101443 0.484186 0.713535 O\n0.259367 0.572486 0.456407 O\n0.899375 0.273143 0.132522 O\n0.573745 0.939206 0.796661 O\n0.273143 0.899375 0.632522 O\n0.939206 0.573745 0.296661 O\n0.572486 0.259367 0.956407 O\n0.822054 0.442225 0.547322 O\n0.484186 0.101443 0.213535 O\n0.174936 0.747392 0.868795 O\n0.322692 0.055705 0.422790 O\n0.970984 0.720014 0.103819 O\n0.652619 0.402939 0.757633 O\n",
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"density_atomic": 0.08199139618614303,
"volume": 365.89204959861576,
"volume_molar": 7.344844752159219,
"formula_full": "Mn8 Nb4 O18",
"formula_reduced": "Mn4Nb2O9",
"formula_anonymous": "A2B4C9",
"energy": -278.14841901,
"energy_per_atom": -9.271613967,
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"updated_at": "2021-11-28T01:35:09.099000Z",
"spacegroup": 9
},
{
"id": "mp-1113313",
"created_at": "2022-09-04T14:40:52.061836Z",
"structure_string": "Na3 Tb1 Cl6\n1.0\n0.000000 5.328856 5.328856\n5.328856 0.000000 5.328856\n5.328856 5.328856 0.000000\nNa Tb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tb\n0.753341 0.246659 0.246659 Cl\n0.246659 0.246659 0.753341 Cl\n0.246659 0.753341 0.753341 Cl\n0.246659 0.753341 0.246659 Cl\n0.753341 0.246659 0.753341 Cl\n0.753341 0.753341 0.246659 Cl\n",
"nsites": 10,
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"elements": [
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"Tb",
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],
"chemical_system": "Cl-Na-Tb",
"density": 2.4175424982788574,
"density_atomic": 0.033042131141487276,
"volume": 302.6439171607829,
"volume_molar": 18.22564269300014,
"formula_full": "Na3 Tb1 Cl6",
"formula_reduced": "Na3TbCl6",
"formula_anonymous": "AB3C6",
"energy": -41.94996496,
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"updated_at": "2021-11-28T01:35:17.245000Z",
"spacegroup": 225
},
{
"id": "mp-867348",
"created_at": "2022-09-04T14:40:52.064180Z",
"structure_string": "Dy2 Mg2 Sn2\n1.0\n-2.200357 2.200357 7.958872\n2.200357 -2.200357 7.958872\n2.200357 2.200357 -7.958872\nDy Mg Sn\n2 2 2\ndirect\n0.666975 0.666975 0.000000 Dy\n0.333025 0.333025 0.000000 Dy\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.135729 0.135729 0.000000 Sn\n0.864271 0.864271 0.000000 Sn\n",
"nsites": 6,
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"elements": [
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"Mg",
"Sn"
],
"chemical_system": "Dy-Mg-Sn",
"density": 6.582847905750647,
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"volume": 154.13377316195152,
"volume_molar": 15.470254630853038,
"formula_full": "Dy2 Mg2 Sn2",
"formula_reduced": "DyMgSn",
"formula_anonymous": "ABC",
"energy": -23.79861827,
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"updated_at": "2021-11-28T01:35:09.979000Z",
"spacegroup": 139
},
{
"id": "mp-1222780",
"created_at": "2022-09-04T14:40:52.077539Z",
"structure_string": "La3 Y3\n1.0\n17.758974 -1.843385 0.000000\n17.758974 1.843385 0.000000\n17.567630 0.000000 3.187097\nLa Y\n3 3\ndirect\n0.001529 0.001529 0.001529 La\n0.499726 0.499726 0.499726 La\n0.610653 0.610653 0.610653 La\n0.110135 0.110135 0.110135 Y\n0.887703 0.887703 0.887703 Y\n0.390254 0.390254 0.390254 Y\n",
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"elements": [
"La",
"Y"
],
"chemical_system": "La-Y",
"density": 5.438591690974972,
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"volume": 208.6696068587739,
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"formula_full": "La3 Y3",
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"formula_anonymous": "AB",
"energy": -33.99217657,
"energy_per_atom": -5.665362761666667,
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"updated_at": "2021-11-28T01:35:02.202000Z",
"spacegroup": 160
},
{
"id": "mp-1356129",
"created_at": "2022-09-04T14:40:52.061451Z",
"structure_string": "Fe16 O24\n1.0\n4.732976 6.737138 0.000000\n-4.732976 6.737138 0.000000\n0.000000 6.686163 6.737754\nFe O\n16 24\ndirect\n0.536473 0.463527 0.000000 Fe\n0.249788 0.246550 0.540181 Fe\n0.464621 0.535379 0.500000 Fe\n0.782695 0.279318 0.722467 Fe\n0.042313 0.957687 0.000000 Fe\n0.212495 0.711936 0.785774 Fe\n0.288064 0.787505 0.214226 Fe\n0.720682 0.217305 0.277533 Fe\n0.964777 0.035223 0.500000 Fe\n0.753450 0.750212 0.459819 Fe\n0.248339 0.244446 0.043822 Fe\n0.755554 0.751661 0.956178 Fe\n0.503324 0.996592 0.253821 Fe\n0.003408 0.496676 0.746179 Fe\n0.500660 0.994873 0.753027 Fe\n0.005127 0.499340 0.246973 Fe\n0.761135 0.541430 0.715627 O\n0.994719 0.222855 0.802255 O\n0.957191 0.270527 0.248117 O\n0.272081 0.496806 0.028492 O\n0.220955 0.538050 0.485910 O\n0.461950 0.779045 0.514090 O\n0.276674 0.952716 0.747298 O\n0.502568 0.268628 0.526195 O\n0.774817 0.455044 0.027596 O\n0.777145 0.005281 0.197745 O\n0.263653 0.040223 0.985488 O\n0.959777 0.736347 0.014512 O\n0.731372 0.497432 0.473805 O\n0.047866 0.258785 0.483671 O\n0.006379 0.769746 0.706149 O\n0.729473 0.042809 0.751883 O\n0.503194 0.727919 0.971508 O\n0.230254 0.993621 0.293851 O\n0.741215 0.952134 0.516329 O\n0.544674 0.757370 0.214934 O\n0.544956 0.225183 0.972404 O\n0.458570 0.238865 0.284373 O\n0.242630 0.455326 0.785066 O\n0.047284 0.723326 0.252702 O\n",
"nsites": 40,
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],
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"density": 4.936930554661182,
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"volume": 429.68964888465183,
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"formula_full": "Fe16 O24",
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"energy": -319.16869722,
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"updated_at": "2021-11-28T01:35:08.392000Z",
"spacegroup": 24
},
{
"id": "mp-1020658",
"created_at": "2022-09-04T14:40:52.069352Z",
"structure_string": "Na2 B2 S4 O16\n1.0\n7.687532 0.000000 0.000000\n0.000000 5.552826 0.000000\n0.000000 2.523811 7.471227\nNa B S O\n2 2 4 16\ndirect\n0.567048 0.500000 0.750000 Na\n0.432952 0.500000 0.250000 Na\n0.958064 0.000000 0.250000 B\n0.041936 0.000000 0.750000 B\n0.223195 0.870231 0.496159 S\n0.223195 0.129769 0.003841 S\n0.776805 0.129769 0.503841 S\n0.776805 0.870231 0.996159 S\n0.284970 0.126820 0.417588 O\n0.284970 0.873180 0.082412 O\n0.715030 0.873180 0.582412 O\n0.715030 0.126820 0.917588 O\n0.060880 0.821208 0.394040 O\n0.060880 0.178792 0.105960 O\n0.939120 0.178792 0.605960 O\n0.939120 0.821208 0.894040 O\n0.153782 0.826409 0.687721 O\n0.153782 0.173591 0.812279 O\n0.846218 0.173591 0.312279 O\n0.846218 0.826409 0.187721 O\n0.343445 0.665096 0.510700 O\n0.343445 0.334904 0.989300 O\n0.656555 0.334904 0.489300 O\n0.656555 0.665096 0.010700 O\n",
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"elements": [
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],
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"formula_full": "Na2 B2 S4 O16",
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"energy": -162.21113827,
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"updated_at": "2021-11-28T01:35:21.401000Z",
"spacegroup": 13
},
{
"id": "mp-1173860",
"created_at": "2022-09-04T14:40:52.070838Z",
"structure_string": "Na8 Al8 Si12 H16 O48\n1.0\n12.142144 0.863192 5.276116\n8.477668 9.978889 3.705015\n-0.770002 0.194476 9.958742\nNa Al Si H O\n8 8 12 16 48\ndirect\n0.246419 0.064098 0.560298 Na\n0.156214 0.559896 0.935949 Na\n0.462702 0.441640 0.061219 Na\n0.121167 0.937915 0.435568 Na\n0.747526 0.062474 0.559095 Na\n0.651489 0.562514 0.938330 Na\n0.963453 0.439152 0.060074 Na\n0.618580 0.940138 0.439231 Na\n0.205233 0.076188 0.185868 Al\n0.148603 0.691567 0.582957 Al\n0.703945 0.078003 0.190177 Al\n0.443219 0.425652 0.686751 Al\n0.417902 0.580783 0.314634 Al\n0.412014 0.921656 0.813284 Al\n0.944397 0.423147 0.686129 Al\n0.920920 0.577456 0.312313 Al\n0.998582 0.000434 0.002555 Si\n0.065662 0.189518 0.918679 Si\n0.500116 0.999948 0.999558 Si\n0.123298 0.501339 0.499137 Si\n0.471651 0.311453 0.421644 Si\n0.566361 0.188862 0.924440 Si\n0.310374 0.807425 0.078039 Si\n0.626638 0.498778 0.497868 Si\n0.650233 0.690373 0.579501 Si\n0.973374 0.309869 0.419447 Si\n0.807833 0.811312 0.080108 Si\n0.908975 0.923842 0.817231 Si\n0.374024 0.100049 0.291005 H\n0.347120 0.199533 0.386059 H\n0.147885 0.403009 0.790085 H\n0.146409 0.598560 0.211025 H\n0.269786 0.300367 0.883245 H\n0.166356 0.697678 0.115523 H\n0.172951 0.898268 0.709147 H\n0.337902 0.799361 0.613652 H\n0.874191 0.100081 0.291180 H\n0.847213 0.199352 0.386063 H\n0.647609 0.402490 0.789923 H\n0.645927 0.598442 0.210157 H\n0.770417 0.300380 0.882956 H\n0.664406 0.698750 0.114815 H\n0.671600 0.898978 0.709429 H\n0.839926 0.798757 0.612831 H\n0.089374 0.194777 0.065955 O\n0.106564 0.145535 0.359254 O\n0.004378 0.304118 0.567197 O\n0.224850 0.080748 0.803813 O\n0.366156 0.047093 0.138685 O\n0.063609 0.448210 0.636529 O\n0.061922 0.540390 0.358541 O\n0.381414 0.107045 0.383024 O\n0.166297 0.392513 0.883688 O\n0.069219 0.642107 0.545712 O\n0.194822 0.607805 0.116523 O\n0.309416 0.360800 0.452166 O\n0.990235 0.868799 0.656189 O\n0.589905 0.195378 0.069577 O\n0.482207 0.135911 0.951354 O\n0.162169 0.860412 0.041316 O\n0.253932 0.581175 0.709665 O\n0.604730 0.145963 0.362564 O\n0.245651 0.705574 0.427777 O\n0.990118 0.954625 0.870003 O\n0.506015 0.303612 0.568374 O\n0.471059 0.418578 0.305210 O\n0.462682 0.347125 0.857648 O\n0.411016 0.643696 0.136294 O\n0.250952 0.917150 0.192391 O\n0.732643 0.073538 0.813750 O\n0.865083 0.047650 0.140395 O\n0.234361 0.893316 0.617460 O\n0.563955 0.451143 0.636869 O\n0.562008 0.544070 0.359141 O\n0.880968 0.107162 0.383504 O\n0.667054 0.392600 0.882655 O\n0.581645 0.637250 0.544698 O\n0.414803 0.801920 0.931172 O\n0.696992 0.606761 0.116991 O\n0.811145 0.359019 0.451750 O\n0.505729 0.854029 0.639328 O\n0.979816 0.135840 0.948173 O\n0.663291 0.861807 0.043195 O\n0.752119 0.583014 0.696094 O\n0.746118 0.697263 0.432564 O\n0.501915 0.953330 0.863840 O\n0.968942 0.419186 0.303168 O\n0.951647 0.353514 0.860411 O\n0.910289 0.647367 0.136200 O\n0.752065 0.917750 0.194397 O\n0.734634 0.892374 0.617674 O\n0.911051 0.811472 0.929945 O\n",
"nsites": 92,
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"H",
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],
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"density": 2.15522978447109,
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"volume": 1171.8031593567198,
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"formula_full": "Na8 Al8 Si12 H16 O48",
"formula_reduced": "Na2Al2Si3(HO3)4",
"formula_anonymous": "A2B2C3D4E12",
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},
{
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